Energy levels of oxygen vacancies in BiFeO3 by screened exchange
Energy levels of oxygen vacancies in BiFeO3 by screened exchange
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DOI：
10.1063/1.3070532
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发表时间：
2009-01-12
影响因子：
4
通讯作者：
Robertson, J.
中科院分区：
文献类型：
--
作者：
Clark, S. J.;Robertson, J.
BiFeO3中的氧空位被计算为双施主，其状态低于导带边缘0.6 eV，与阴极射线发光和电子电导率数据一致。使用局域密度近似加上Hubbard U（LDA+U）对每个缺陷电荷状态的电子相关能进行原子配置放松，以确保氧化物具有非零带隙。使用屏蔽交换（sX）泛函计算缺陷形成能。
The oxygen vacancy in BiFeO3 is calculated to be a double donor with states 0.6 eV below the conduction band edge, consistent with cathodoluminescence and electronic conductivity data. The atomic configurations were relaxed using the local density approximation plus Hubbard U (LDA+U) to the electron-correlation energy for each defect charge state to ensure that the oxide had a nonzero band gap. The defect formation energies were calculated using the screened exchange (sX) functional.